(3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one

C30H23F4N5O3 — CID 166556239

IUPAC(3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4C(=O)O[C@H]5CCC[C@H]54)cc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C30H23F4N5O3/c1-38-15-35-37-27(38)21-13-19(31)8-9-20(21)17-4-2-5-18(12-17)28-36-23-11-16(10-22(26(23)42-28)30(32,33)34)14-39-24-6-3-7-25(24)41-29(39)40/h2,4-5,8-13,15,24-25H,3,6-7,14H2,1H3/t24-,25+/m1/s1
InChIKeyLIDAMOKYBXAKFD-RPBOFIJWSA-N
MW577.54 g/mol
LogP6.99
Rot. Bonds5

About (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one

(3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one (PubChem CID 166556239) has the molecular formula C30H23F4N5O3 and a molecular weight of 577.54 g/mol. Its IUPAC name is (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
PubChem CID166556239
Molecular FormulaC30H23F4N5O3
Molecular Weight577.54 g/mol
Exact Mass577.17
IUPAC Name(3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4C(=O)O[C@H]5CCC[C@H]54)cc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C30H23F4N5O3/c1-38-15-35-37-27(38)21-13-19(31)8-9-20(21)17-4-2-5-18(12-17)28-36-23-11-16(10-22(26(23)42-28)30(32,33)34)14-39-24-6-3-7-25(24)41-29(39)40/h2,4-5,8-13,15,24-25H,3,6-7,14H2,1H3/t24-,25+/m1/s1
InChIKeyLIDAMOKYBXAKFD-RPBOFIJWSA-N
XLogP6.99
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one (CID 166556239) is (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4C(=O)O[C@H]5CCC[C@H]54)cc(C(F)(F)F)c3o2)c1.
What is the InChIKey of (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The InChIKey is LIDAMOKYBXAKFD-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H23F4N5O3/c1-38-15-35-37-27(38)21-13-19(31)8-9-20(21)17-4-2-5-18(12-17)28-36-23-11-16(10-22(26(23)42-28)30(32,33)34)14-39-24-6-3-7-25(24)41-29(39)40/h2,4-5,8-13,15,24-25H,3,6-7,14H2,1H3/t24-,25+/m1/s1.
What are the key properties of (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
(3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one has a molecular weight of 577.54 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 166556239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).